3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid

C14H17FO5S — CID 116521915

IUPAC3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
SMILESCC1(C)CCC(CS(=O)(=O)c2cc(C(=O)O)ccc2F)O1
InChIInChI=1S/C14H17FO5S/c1-14(2)6-5-10(20-14)8-21(18,19)12-7-9(13(16)17)3-4-11(12)15/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyXFVORJMZPJFRAB-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.26
Rot. Bonds4

About 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid

3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid (PubChem CID 116521915) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
PubChem CID116521915
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
SMILESCC1(C)CCC(CS(=O)(=O)c2cc(C(=O)O)ccc2F)O1
InChIInChI=1S/C14H17FO5S/c1-14(2)6-5-10(20-14)8-21(18,19)12-7-9(13(16)17)3-4-11(12)15/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyXFVORJMZPJFRAB-UHFFFAOYSA-N
XLogP2.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 116521920
4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
CID 116525462
4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 116521917
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
CID 65162800
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
CID 105354346
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 43421826
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
CID 116522342
4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610883

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid (CID 116521915) is 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid is CC1(C)CCC(CS(=O)(=O)c2cc(C(=O)O)ccc2F)O1.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid?
The InChIKey is XFVORJMZPJFRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-14(2)6-5-10(20-14)8-21(18,19)12-7-9(13(16)17)3-4-11(12)15/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid?
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid is sourced from PubChem (CID 116521915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).